8CFA
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6P56
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6XMH
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![BU of 6xmh by Molmil](/molmil-images/mine/6xmh) | Human aldolase A wild type | 分子名称: | Fructose-bisphosphate aldolase A, GLYCEROL, PHOSPHATE ION | 著者 | Meneely, K.M, Lamb, A.L. | 登録日 | 2020-06-30 | 公開日 | 2021-07-07 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Substitutions at a rheostat position in human aldolase A cause a shift in the conformational population. Protein Sci., 31, 2022
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7PL2
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6P3K
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![BU of 6p3k by Molmil](/molmil-images/mine/6p3k) | Crystal structure of LigU(C100S) | 分子名称: | (4E)-oxalomesaconate Delta-isomerase, CHLORIDE ION | 著者 | Cory, S.A, Hogancamp, T.N, Raushel, F.M, Barondeau, D.P. | 登録日 | 2019-05-23 | 公開日 | 2019-07-31 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.88 Å) | 主引用文献 | Structure and Chemical Reaction Mechanism of LigU, an Enzyme That Catalyzes an Allylic Isomerization in the Bacterial Degradation of Lignin. Biochemistry, 58, 2019
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7AV5
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![BU of 7av5 by Molmil](/molmil-images/mine/7av5) | Structure of EstD11 in complex with Fluorescein | 分子名称: | ACETATE ION, EstD11, FLUORESCIN, ... | 著者 | Miguel-Ruano, V, Rivera, I, Hermoso, J.A. | 登録日 | 2020-11-04 | 公開日 | 2021-03-03 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.97 Å) | 主引用文献 | Biochemical and Structural Characterization of a novel thermophilic esterase EstD11 provide catalytic insights for the HSL family. Comput Struct Biotechnol J, 19, 2021
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6P52
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7AVY
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![BU of 7avy by Molmil](/molmil-images/mine/7avy) | MerTK kinase domain in complex with quinazoline-based inhbitor | 分子名称: | N-(2-(2-cyclopropylethoxy)pyrimidin-5-yl)-7-methoxy-6-(piperidin-4-ylmethoxy)quinazolin-4-amine, SULFATE ION, Tyrosine-protein kinase Mer | 著者 | Schimpl, M, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Pflug, A, Preston, M, Rawlins, P, Rivers, E, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S. | 登録日 | 2020-11-06 | 公開日 | 2021-03-03 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (2.31 Å) | 主引用文献 | Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy. J.Med.Chem., 64, 2021
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8EMU
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7AVX
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![BU of 7avx by Molmil](/molmil-images/mine/7avx) | MerTK kinase domain in complex with NPS-1034 | 分子名称: | 1-(4-fluorophenyl)-N-[3-fluoro-4-[(3-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide, Tyrosine-protein kinase Mer | 著者 | Schimpl, M, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Pflug, A, Preston, M, Rawlins, P, Rivers, E, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S. | 登録日 | 2020-11-06 | 公開日 | 2021-03-03 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (2.44 Å) | 主引用文献 | Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy. J.Med.Chem., 64, 2021
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7PH3
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![BU of 7ph3 by Molmil](/molmil-images/mine/7ph3) | AMP-PNP bound nanodisc reconstituted MsbA with nanobodies, spin-labeled at position A60C | 分子名称: | (1~{R},4~{R},11~{S},14~{S},19~{Z})-19-[2-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]ethylimino]-7,8,17,18-tetraoxa-1,4,11,14-tetrazatricyclo[12.6.2.2^{4,11}]tetracosane-6,9,16-trione, 1,2-Distearoyl-sn-glycerophosphoethanolamine, ATP-dependent lipid A-core flippase, ... | 著者 | Parey, K, Januliene, D, Galazzo, L, Meier, G, Vecchis, D, Striednig, B, Hilbi, H, Schaefer, L.V, Kuprov, I, Bordignon, E, Seeger, M.A, Moeller, A. | 登録日 | 2021-08-16 | 公開日 | 2022-08-24 | 最終更新日 | 2022-10-26 | 実験手法 | ELECTRON MICROSCOPY (2.8 Å) | 主引用文献 | The ABC transporter MsbA adopts the wide inward-open conformation in E. coli cells. Sci Adv, 8, 2022
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7AW0
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![BU of 7aw0 by Molmil](/molmil-images/mine/7aw0) | MerTK kinase domain in complex with purine inhibitor | 分子名称: | 2-(cyclopentyloxy)-9-(2,6-difluorobenzyl)-N-methyl-9H-purin-6-amine, Tyrosine-protein kinase Mer | 著者 | Schimpl, M, Nissink, J.W.M, Blackett, C, Clarke, M, Disch, J, Goldberg, K, Guilinger, J, Hennessy, E.J, Jetson, R, Ginkunja, D, Hardaker, E, Keefe, A, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Pflug, A, Preston, M, Rawlins, P, Rivers, E, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S, Zhang, Y. | 登録日 | 2020-11-06 | 公開日 | 2021-03-03 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.893 Å) | 主引用文献 | Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy. J.Med.Chem., 64, 2021
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7ALR
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![BU of 7alr by Molmil](/molmil-images/mine/7alr) | Crystal structure of TD1-gatorbulin1 complex | 分子名称: | (2~{R})-2-oxidanyl-2-[(6~{S},9~{S},12~{S},15~{S},17~{S})-6,10,12,17-tetramethyl-3-methylidene-7-oxidanyl-2,5,8,11,14-pentakis(oxidanylidene)-13-oxa-1,4,7,10-tetrazabicyclo[13.3.0]octadecan-9-yl]ethanamide, Designed Ankyrin Repeat Protein (DARPIN) D1, GLYCEROL, ... | 著者 | Oliva, M.A, Diaz, J.F. | 登録日 | 2020-10-07 | 公開日 | 2021-03-03 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.93 Å) | 主引用文献 | Gatorbulin-1, a distinct cyclodepsipeptide chemotype, targets a seventh tubulin pharmacological site. Proc.Natl.Acad.Sci.USA, 118, 2021
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7AT2
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7AVZ
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![BU of 7avz by Molmil](/molmil-images/mine/7avz) | MerTK kinase domain in complex with a bisaminopyrimidine inhibitor | 分子名称: | (R)-N2-(4-(cyclopropylmethoxy)-3,5-difluorophenyl)-5-(3-methylpiperazin-1-yl)-N4-(tetrahydro-2H-pyran-4-yl)pyrimidine-2,4-diamine, Tyrosine-protein kinase Mer | 著者 | Pflug, A, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Preston, M, Rawlins, P, Rivers, E, Schimpl, M, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S. | 登録日 | 2020-11-06 | 公開日 | 2021-03-03 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (2.04 Å) | 主引用文献 | Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy. J.Med.Chem., 64, 2021
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7NDT
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7AW3
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![BU of 7aw3 by Molmil](/molmil-images/mine/7aw3) | MerTK kinase domain with type 1 inhibitor from a DNA-encoded library | 分子名称: | 2-(1-((5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxamido)methyl)-2-azabicyclo[2.1.1]hexan-2-yl)-N-methyl-4-(trifluoromethyl)thiazole-5-carboxamide, Tyrosine-protein kinase Mer | 著者 | Schimpl, M, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Pflug, A, Preston, M, Rawlins, P, Rivers, E, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S. | 登録日 | 2020-11-06 | 公開日 | 2021-03-03 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.99 Å) | 主引用文献 | Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy. J.Med.Chem., 64, 2021
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7PH2
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![BU of 7ph2 by Molmil](/molmil-images/mine/7ph2) | Nanodisc reconstituted MsbA in complex with nanobodies, spin-labeled at position A60C | 分子名称: | (1~{R},4~{R},11~{S},14~{S},19~{Z})-19-[2-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]ethylimino]-7,8,17,18-tetraoxa-1,4,11,14-tetrazatricyclo[12.6.2.2^{4,11}]tetracosane-6,9,16-trione, (2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-4-[(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(1~{S})-1,2-bis(oxidanyl)ethyl]-4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-[(1~{S})-1,2-bis(oxidanyl)ethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,5-bis(oxidanyl)oxan-2-yl]oxy-2-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-4-[(3~{R})-3-nonanoyloxytetradecanoyl]oxy-5-[[(3~{R})-3-octanoyloxytetradecanoyl]amino]-6-[[(2~{R},3~{S},4~{S},5~{S},6~{R})-3-oxidanyl-5-[[(3~{R})-3-oxidanylnonanoyl]amino]-4-[(3~{R})-3-oxidanyltetradecanoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-3-phosphonooxy-oxan-2-yl]methoxy]-5-oxidanyl-oxane-2-carboxylic acid, ATP-dependent lipid A-core flippase, ... | 著者 | Januliene, D, Parey, K, Galazzo, L, Meier, G, Vecchis, D, Striednig, B, Hilbi, H, Schaefer, L.V, Kuprov, I, Bordignon, E, Seeger, M.A, Moeller, A. | 登録日 | 2021-08-16 | 公開日 | 2022-08-24 | 最終更新日 | 2022-10-26 | 実験手法 | ELECTRON MICROSCOPY (3.7 Å) | 主引用文献 | The ABC transporter MsbA adopts the wide inward-open conformation in E. coli cells. Sci Adv, 8, 2022
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7NDU
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8CAR
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![BU of 8car by Molmil](/molmil-images/mine/8car) | Discovery of the lanthipeptide Curvocidin and structural insights into its trifunctional synthetase CuvL | 分子名称: | NITRATE ION, PHOSPHATE ION, Serine/threonine protein kinase | 著者 | Martins, B.M, Sigurdsson, A, Duettmann, A.A, Jasyk, M, Dimos-Roehl, B, Schoepf, F, Gemander, M, Knittel, C.H, Schegotzki, R, Schmid, B, Kosol, S, Pommerening, L, Gonzalez-Viegas, M, Seidel, M, Huegelland, M, Leimkuehler, S, Dobbek, H, Mainz, A, Suessmuth, R. | 登録日 | 2023-01-24 | 公開日 | 2023-06-14 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (2.68 Å) | 主引用文献 | Discovery of the Lanthipeptide Curvocidin and Structural Insights into its Trifunctional Synthetase CuvL. Angew.Chem.Int.Ed.Engl., 62, 2023
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6PLG
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![BU of 6plg by Molmil](/molmil-images/mine/6plg) | Crystal structure of human PHGDH complexed with Compound 15 | 分子名称: | (2S)-(4-{3-[(4,5-dichloro-1-methyl-1H-indole-2-carbonyl)amino]oxetan-3-yl}phenyl)(pyridin-3-yl)acetic acid, D-3-phosphoglycerate dehydrogenase, D-MALATE | 著者 | Olland, A, Lakshminarasimhan, D, White, A, Suto, R.K. | 登録日 | 2019-06-30 | 公開日 | 2019-07-24 | 最終更新日 | 2019-09-04 | 実験手法 | X-RAY DIFFRACTION (2.93 Å) | 主引用文献 | Inhibition of 3-phosphoglycerate dehydrogenase (PHGDH) by indole amides abrogates de novo serine synthesis in cancer cells. Bioorg.Med.Chem.Lett., 29, 2019
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8EZ1
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![BU of 8ez1 by Molmil](/molmil-images/mine/8ez1) | Human Ornithine Aminotransferase (hOAT) co-crystallized with its inactivator 3-Amino-4-fluorocyclopentenecarboxylic Acid | 分子名称: | (1R,3S,4Z)-3-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-4-iminocyclopentane-1-carboxylic acid, (3E,4E)-4-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-3-iminocyclopent-1-ene-1-carboxylic acid, Ornithine aminotransferase, ... | 著者 | Butrin, A, Shen, S, Silverman, R, Liu, D. | 登録日 | 2022-10-30 | 公開日 | 2023-02-22 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (1.91 Å) | 主引用文献 | Structural and Mechanistic Basis for the Inactivation of Human Ornithine Aminotransferase by (3 S ,4 S )-3-Amino-4-fluorocyclopentenecarboxylic Acid. Molecules, 28, 2023
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7B2W
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![BU of 7b2w by Molmil](/molmil-images/mine/7b2w) | Torpedo californica acetylcholinesterase complexed with UO2 | 分子名称: | Acetylcholinesterase, URANYL (VI) ION | 著者 | Silman, I, Shnyrov, V.L, Ashani, Y, Roth, E, Nicolas, A, Sussman, J.L, Weiner, L. | 登録日 | 2020-11-28 | 公開日 | 2021-03-17 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | 主引用文献 | Torpedo californica acetylcholinesterase is stabilized by binding of a divalent metal ion to a novel and versatile 4D motif. Protein Sci., 30, 2021
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7PH4
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![BU of 7ph4 by Molmil](/molmil-images/mine/7ph4) | AMP-PNP bound nanodisc reconstituted MsbA with nanobodies, spin-labeled at position T68C | 分子名称: | (1~{R},4~{R},11~{S},14~{S},19~{Z})-19-[2-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]ethylimino]-7,8,17,18-tetraoxa-1,4,11,14-tetrazatricyclo[12.6.2.2^{4,11}]tetracosane-6,9,16-trione, ATP-dependent lipid A-core flippase, DODECYL-BETA-D-MALTOSIDE, ... | 著者 | Parey, K, Januliene, D, Galazzo, L, Meier, G, Vecchis, D, Striednig, B, Hilbi, H, Schaefer, L.V, Kuprov, I, Bordignon, E, Seeger, M.A, Moeller, A. | 登録日 | 2021-08-16 | 公開日 | 2022-08-24 | 最終更新日 | 2022-10-26 | 実験手法 | ELECTRON MICROSCOPY (2.8 Å) | 主引用文献 | The ABC transporter MsbA adopts the wide inward-open conformation in E. coli cells. Sci Adv, 8, 2022
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7NH6
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![BU of 7nh6 by Molmil](/molmil-images/mine/7nh6) | Crystal structure of human carbonic anhydrase II with 3-(3-((1-(2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-3-yl)-1H-1,2,3-triazol-4-yl)methyl)ureido)benzenesulfonamide | 分子名称: | 3-(3-((1-(2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-3-yl)-1H-1,2,3-triazol-4-yl)methyl)ureido)benzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | 著者 | Angeli, A, Ferraroni, M. | 登録日 | 2021-02-10 | 公開日 | 2022-02-23 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.28 Å) | 主引用文献 | Mechanisms of the Antiproliferative and Antitumor Activity of Novel Telomerase-Carbonic Anhydrase Dual-Hybrid Inhibitors. J.Med.Chem., 64, 2021
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